SODIUM 2-ANTHRAQUINONESULFONATE

General Information

MaintermSODIUM 2-ANTHRAQUINONESULFONATE
CAS Reg.No.(or other ID)131-08-8
Regnum 175.105
177.2600

From www.fda.gov

Computed Descriptors

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2D Structure
CID23661981
IUPAC Namesodium;9,10-dioxoanthracene-2-sulfonate
InChIInChI=1S/C14H8O5S.Na/c15-13-9-3-1-2-4-10(9)14(16)12-7-8(20(17,18)19)5-6-11(12)13;/h1-7H,(H,17,18,19);/q;+1/p-1
InChI KeyGGCZERPQGJTIQP-UHFFFAOYSA-M
Canonical SMILESC1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)S(=O)(=O)[O-].[Na+]
Molecular FormulaC14H7NaO5S
WikipediaSodium 2-anthraquinonesulfonate

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight310.255
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Complexity538.0
CACTVS Substructure Key Fingerprint A A A D c Y B w O C B A A A A A A A A A A A A A A A A A A A A A A A A w Y M A A A A A A A A D B Q A A A G g Q A A A A A D A S A 2 A A w A Y A A A A K I A q B S A H B C A E A k A A A I i B k A A M g I I D K A F R C A I Q A g g A A I i Y c J i M C O k A A A g A A Q A A C g A A U A A C A A A A A A A A A A A A = =
Topological Polar Surface Area99.7
Monoisotopic Mass309.991
Exact Mass309.991
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count21
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count2

From Pubchem

Taxonomic Classification

KingdomOrganic compounds
SuperclassBenzenoids
ClassAnthracenes
SubclassAnthraquinones
Intermediate Tree NodesNot available
Direct ParentAnthraquinones
Alternative Parents
Molecular FrameworkAromatic homopolycyclic compounds
Substituents9,10-anthraquinone - Anthraquinone - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Aryl ketone - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Ketone - Organic alkali metal salt - Organic sodium salt - Organosulfur compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organic salt - Aromatic homopolycyclic compound
DescriptionThis compound belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

From ClassyFire